3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid

C24H24BrFN2O4 — CID 24775898

IUPAC3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
SMILESO=C1CC[C@](c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)c(F)c3)CC2)C(=O)N1
InChIInChI=1S/C24H24BrFN2O4/c25-19-5-4-15(12-20(19)26)14-28-10-7-17(8-11-28)24(9-6-21(29)27-23(24)32)18-3-1-2-16(13-18)22(30)31/h1-5,12-13,17H,6-11,14H2,(H,30,31)(H,27,29,32)/t24-/m1/s1
InChIKeyIENCYVUHJAGNEX-XMMPIXPASA-N
MW503.37 g/mol
LogP3.87
Rot. Bonds5

About 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid

3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid (PubChem CID 24775898) has the molecular formula C24H24BrFN2O4 and a molecular weight of 503.37 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
PubChem CID24775898
Molecular FormulaC24H24BrFN2O4
Molecular Weight503.37 g/mol
Exact Mass502.09
IUPAC Name3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid
SMILESO=C1CC[C@](c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)c(F)c3)CC2)C(=O)N1
InChIInChI=1S/C24H24BrFN2O4/c25-19-5-4-15(12-20(19)26)14-28-10-7-17(8-11-28)24(9-6-21(29)27-23(24)32)18-3-1-2-16(13-18)22(30)31/h1-5,12-13,17H,6-11,14H2,(H,30,31)(H,27,29,32)/t24-/m1/s1
InChIKeyIENCYVUHJAGNEX-XMMPIXPASA-N
XLogP3.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid (CID 24775898) is 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid is O=C1CC[C@](c2cccc(C(=O)O)c2)(C2CCN(Cc3ccc(Br)c(F)c3)CC2)C(=O)N1.
What is the InChIKey of 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
The InChIKey is IENCYVUHJAGNEX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24BrFN2O4/c25-19-5-4-15(12-20(19)26)14-28-10-7-17(8-11-28)24(9-6-21(29)27-23(24)32)18-3-1-2-16(13-18)22(30)31/h1-5,12-13,17H,6-11,14H2,(H,30,31)(H,27,29,32)/t24-/m1/s1.
What are the key properties of 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid?
3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid has a molecular weight of 503.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzoic acid is sourced from PubChem (CID 24775898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).